(2S)-2-[(R)-[(1R,3S,3aS,5S,7aR)-1-[(2-amino-4-pyridinyl)methyl]-3a-hydroxy-3-(pyrrol-1-id-2-ylmethyl)-1,2,3,4,5,7a-hexahydroinden-5-yl]-hydroxymethyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid

C39H56N3O5- — CID 162791429

About (2S)-2-[(R)-[(1R,3S,3aS,5S,7aR)-1-[(2-amino-4-pyridinyl)methyl]-3a-hydroxy-3-(pyrrol-1-id-2-ylmethyl)-1,2,3,4,5,7a-hexahydroinden-5-yl]-hydroxymethyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid

(2S)-2-[(R)-[(1R,3S,3aS,5S,7aR)-1-[(2-amino-4-pyridinyl)methyl]-3a-hydroxy-3-(pyrrol-1-id-2-ylmethyl)-1,2,3,4,5,7a-hexahydroinden-5-yl]-hydroxymethyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid (PubChem CID 162791429) has the molecular formula C39H56N3O5- and a molecular weight of 646.89 g/mol. Its IUPAC name is (2S)-2-[(R)-[(1R,3S,3aS,5S,7aR)-1-[(2-amino-4-pyridinyl)methyl]-3a-hydroxy-3-(pyrrol-1-id-2-ylmethyl)-1,2,3,4,5,7a-hexahydroinden-5-yl]-hydroxymethyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(R)-[(1R,3S,3aS,5S,7aR)-1-[(2-amino-4-pyridinyl)methyl]-3a-hydroxy-3-(pyrrol-1-id-2-ylmethyl)-1,2,3,4,5,7a-hexahydroinden-5-yl]-hydroxymethyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid
• PubChem CID: 162791429
• Molecular Formula: C39H56N3O5-
• Molecular Weight: 646.89 g/mol
• Exact Mass: 646.42
• IUPAC Name: (2S)-2-[(R)-[(1R,3S,3aS,5S,7aR)-1-[(2-amino-4-pyridinyl)methyl]-3a-hydroxy-3-(pyrrol-1-id-2-ylmethyl)-1,2,3,4,5,7a-hexahydroinden-5-yl]-hydroxymethyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid
• SMILES: CCCCC[C@@H]1C=C[C@@H](CCCCC[C@H](C(=O)O)[C@H](O)[C@@H]2C=C[C@H]3[C@@H](Cc4ccnc(N)c4)C[C@@H](Cc4ccc[n-]4)[C@@]3(O)C2)[C@H](O)C1
• InChI: InChI=1S/C39H56N3O5/c1-2-3-5-9-26-13-14-28(35(43)21-26)10-6-4-7-12-33(38(45)46)37(44)29-15-16-34-30(20-27-17-19-42-36(40)22-27)23-31(39(34,47)25-29)24-32-11-8-18-41-32/h8,11,13-19,22,26,28-31,33-35,37,43-44,47H,2-7,9-10,12,20-21,23-25H2,1H3,(H2,40,42)(H,45,46)/q-1/t26-,28-,29-,30+,31+,33+,34+,35-,37-,39+/m1/s1
• InChIKey: LBLSJISGWVUOAG-RPUMIODGSA-N
• XLogP: 6.11
• TPSA: 151.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.89
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(R)-[(1R,3S,3aS,5S,7aR)-1-[(2-amino-4-pyridinyl)methyl]-3a-hydroxy-3-(pyrrol-1-id-2-ylmethyl)-1,2,3,4,5,7a-hexahydroinden-5-yl]-hydroxymethyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid?

The IUPAC name of (2S)-2-[(R)-[(1R,3S,3aS,5S,7aR)-1-[(2-amino-4-pyridinyl)methyl]-3a-hydroxy-3-(pyrrol-1-id-2-ylmethyl)-1,2,3,4,5,7a-hexahydroinden-5-yl]-hydroxymethyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid (CID 162791429) is (2S)-2-[(R)-[(1R,3S,3aS,5S,7aR)-1-[(2-amino-4-pyridinyl)methyl]-3a-hydroxy-3-(pyrrol-1-id-2-ylmethyl)-1,2,3,4,5,7a-hexahydroinden-5-yl]-hydroxymethyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid.

What is the SMILES notation for (2S)-2-[(R)-[(1R,3S,3aS,5S,7aR)-1-[(2-amino-4-pyridinyl)methyl]-3a-hydroxy-3-(pyrrol-1-id-2-ylmethyl)-1,2,3,4,5,7a-hexahydroinden-5-yl]-hydroxymethyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid?

The canonical SMILES for (2S)-2-[(R)-[(1R,3S,3aS,5S,7aR)-1-[(2-amino-4-pyridinyl)methyl]-3a-hydroxy-3-(pyrrol-1-id-2-ylmethyl)-1,2,3,4,5,7a-hexahydroinden-5-yl]-hydroxymethyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid is CCCCC[C@@H]1C=C[C@@H](CCCCC[C@H](C(=O)O)[C@H](O)[C@@H]2C=C[C@H]3[C@@H](Cc4ccnc(N)c4)C[C@@H](Cc4ccc[n-]4)[C@@]3(O)C2)[C@H](O)C1.

What is the InChIKey of (2S)-2-[(R)-[(1R,3S,3aS,5S,7aR)-1-[(2-amino-4-pyridinyl)methyl]-3a-hydroxy-3-(pyrrol-1-id-2-ylmethyl)-1,2,3,4,5,7a-hexahydroinden-5-yl]-hydroxymethyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid?

The InChIKey is LBLSJISGWVUOAG-RPUMIODGSA-N. The full InChI is InChI=1S/C39H56N3O5/c1-2-3-5-9-26-13-14-28(35(43)21-26)10-6-4-7-12-33(38(45)46)37(44)29-15-16-34-30(20-27-17-19-42-36(40)22-27)23-31(39(34,47)25-29)24-32-11-8-18-41-32/h8,11,13-19,22,26,28-31,33-35,37,43-44,47H,2-7,9-10,12,20-21,23-25H2,1H3,(H2,40,42)(H,45,46)/q-1/t26-,28-,29-,30+,31+,33+,34+,35-,37-,39+/m1/s1.

What are the key properties of (2S)-2-[(R)-[(1R,3S,3aS,5S,7aR)-1-[(2-amino-4-pyridinyl)methyl]-3a-hydroxy-3-(pyrrol-1-id-2-ylmethyl)-1,2,3,4,5,7a-hexahydroinden-5-yl]-hydroxymethyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid?

(2S)-2-[(R)-[(1R,3S,3aS,5S,7aR)-1-[(2-amino-4-pyridinyl)methyl]-3a-hydroxy-3-(pyrrol-1-id-2-ylmethyl)-1,2,3,4,5,7a-hexahydroinden-5-yl]-hydroxymethyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid has a molecular weight of 646.89 g/mol, XLogP of 6.11, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(R)-[(1R,3S,3aS,5S,7aR)-1-[(2-amino-4-pyridinyl)methyl]-3a-hydroxy-3-(pyrrol-1-id-2-ylmethyl)-1,2,3,4,5,7a-hexahydroinden-5-yl]-hydroxymethyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid is sourced from PubChem (CID 162791429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).